You can use extend (now mapmask) to extend a map containing at least the ASU to arbitrary
dimensions
#--------------------------------
fft \
hklin in5s.mtz \
mapout temp.map \
<<EOF-fft
TITLE fft map
RESO $LORES $HIRES
LABIN F1=FP F2=FC PHI=PHIC
SCALE F1 2.0 0.0
SCALE F2 1.0 0.0
FILLIN
#fftspacegroup 1
GRID 280 340 456
EOF-fft
#--------------------------------
#2.MAPMASK
mapmask MAPIN temp.map MAPOUT in51.map << END-extend
xyzlim 0 281 0 341 0 114
END-extend
#--------------------------------
eab
Tim Gruene wrote:
Dear all,
does anyone now of an alternative to fft? I would like to create a map
that I can read into mapman to sum the density sphere-wise around a set
of atoms. Some of them sit on special positions at the edge of the unit
cell and if I understand the man-page of fft correctly, it cannot extent
the map beyond the unit cell:
"It is essential that <xmin> greater or equal to 0, and <xmax> is less
than NX and so on."
Best wishes,
Tim
